ergo
grid_matrix.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
37 #if !defined(_GRID_MATRIX_H_)
38 #define _GRID_MATRIX_H_ 1
39 
40 #include "sparse_matrix.h"
41 
42 namespace Dft {
43 
44  class Matrix {
45  public:
46  virtual ergo_real at(int row, int col) const = 0;
47  virtual bool isSparse() const = 0;
48  virtual const SparseMatrix* asSparse() const = 0;
49  virtual const ergo_real* asFull() const = 0;
50  virtual ~Matrix() {}
51  };
52 
53  class FullMatrix {
54  public:
56  int nbast;
57  bool owned;
58  explicit FullMatrix(int nbast_)
59  : mat(new ergo_real[nbast_*nbast_]), nbast(nbast_), owned(true)
60  {
61  for(int i= nbast*nbast-1; i >=0; --i) mat[i] = 0.0;
62  }
63  FullMatrix(ergo_real *m, int nbast_)
64  : mat(m), nbast(nbast_), owned(false)
65  {
66  }
68  FullMatrix(const ergo_real *m, int nbast_)
69  : mat( (ergo_real*)(m)), nbast(nbast_), owned(false)
70  {
71  }
72 
73  ~FullMatrix() { if (owned && mat) delete []mat; }
74  void add(int row, int col, ergo_real val)
75  {
76  mat[row + col*nbast] += val;
77  }
78  ergo_real at(int row, int col) const
79  {
80  return mat[row + col*nbast];
81  }
82  };
83 
84 }
85 
86 #endif /* _GRID_MATRIX_H_ */
sparse_matrix.h
Dft::FullMatrix::FullMatrix
FullMatrix(const ergo_real *m, int nbast_)
ugly-hack constructor.
Definition: grid_matrix.h:68
Dft::FullMatrix::owned
bool owned
Definition: grid_matrix.h:57
ergo_real
double ergo_real
Definition: realtype.h:69
Dft::FullMatrix::nbast
int nbast
Definition: grid_matrix.h:56
SparseMatrix
Sparse matrix structure optimized for XC data access pattern.
Definition: sparse_matrix.h:56
Dft::Matrix::isSparse
virtual bool isSparse() const =0
Dft::FullMatrix::at
ergo_real at(int row, int col) const
Definition: grid_matrix.h:78
Dft::FullMatrix
Definition: grid_matrix.h:53
Dft::FullMatrix::FullMatrix
FullMatrix(int nbast_)
Definition: grid_matrix.h:58
Dft::Matrix::at
virtual ergo_real at(int row, int col) const =0
Dft::Matrix::asSparse
virtual const SparseMatrix * asSparse() const =0
mat
Definition: allocate.cc:39
Dft::Matrix::~Matrix
virtual ~Matrix()
Definition: grid_matrix.h:50
Dft::Matrix::asFull
virtual const ergo_real * asFull() const =0
Dft::FullMatrix::FullMatrix
FullMatrix(ergo_real *m, int nbast_)
Definition: grid_matrix.h:63
Dft::FullMatrix::mat
ergo_real * mat
Definition: grid_matrix.h:55
Dft
Definition: grid_matrix.h:42
Dft::FullMatrix::~FullMatrix
~FullMatrix()
Definition: grid_matrix.h:73
Dft::Matrix
Definition: grid_matrix.h:44
Dft::FullMatrix::add
void add(int row, int col, ergo_real val)
Definition: grid_matrix.h:74